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	hartrees
Energy at 0K	-193.954012
Energy at 298.15K	-193.960464
HF Energy	-193.954012
Nuclear repulsion energy	163.940217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3171	3171	0.00
2	A₁'	1562	1562	0.00
3	A₁'	1142	1142	0.00
4	A₁'	915	915	0.00
5	A₁"	914	914	0.00
6	A₂'	3255	3255	0.00
7	A₂'	972	972	0.00
8	A₂"	1124	1124	22.57
9	A₂"	620	620	128.65
10	E'	3258	3258	11.09
10	E'	3258	3258	11.20
11	E'	3167	3167	24.38
11	E'	3167	3167	24.32
12	E'	1511	1511	2.35
12	E'	1511	1511	2.43
13	E'	1254	1254	1.11
13	E'	1254	1254	1.09
14	E'	1119	1119	1.13
14	E'	1119	1119	1.11
15	E'	547	547	0.32
15	E'	547	547	0.33
16	E"	1166	1166	0.00
16	E"	1165	1165	0.00
17	E"	1078	1078	0.00
17	E"	1078	1078	0.00
18	E"	738	738	0.00
18	E"	738	738	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.296	0.000
C2	0.000	0.000	0.782
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.782
H6	0.916	1.881	0.000
H7	-0.916	1.881	0.000
H8	1.171	-1.733	0.000
H9	2.086	-0.147	0.000
H10	-2.086	-0.147	0.000
H11	-1.171	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.2440	2.2440	1.5135	1.0866	1.0866	3.2472	2.5368	2.5368	3.2472
C2	1.5135		1.5134	1.5134	1.5647	2.2332	2.2332	2.2332	2.2332	2.2332	2.2332
C3	2.2440	1.5134		2.2440	1.5134	2.5368	3.2472	1.0866	1.0866	3.2472	2.5368
C4	2.2440	1.5134	2.2440		1.5134	3.2472	2.5368	2.5368	3.2472	1.0866	1.0866
C5	1.5135	1.5647	1.5134	1.5134		2.2332	2.2332	2.2332	2.2332	2.2332	2.2332
H6	1.0866	2.2332	2.5368	3.2472	2.2332		1.8312	3.6228	2.3417	3.6228	4.1729
H7	1.0866	2.2332	3.2472	2.5368	2.2332	1.8312		4.1729	3.6228	2.3417	3.6228
H8	3.2472	2.2332	1.0866	2.5368	2.2332	3.6228	4.1729		1.8312	3.6228	2.3417
H9	2.5368	2.2332	1.0866	3.2472	2.2332	2.3417	3.6228	1.8312		4.1729	3.6228
H10	2.5368	2.2332	3.2472	1.0866	2.2332	3.6228	2.3417	3.6228	4.1729		1.8312
H11	3.2472	2.2332	2.5368	1.0866	2.2332	4.1729	3.6228	2.3417	3.6228	1.8312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.692	C1	C2	C4	95.692
C1	C2	C5	58.873	C1	C5	C2	58.873
C1	C5	C3	95.692	C1	C5	C4	95.692
C2	C1	C5	62.253	C2	C1	H6	117.447
C2	C1	H7	117.447	C2	C3	C5	62.253
C2	C3	H8	117.447	C2	C3	H9	117.447
C2	C4	C5	62.253	C2	C4	H10	117.447
C2	C4	H11	117.447	C3	C2	C4	95.692
C3	C2	C5	58.873	C3	C5	C4	95.692
C4	C2	C5	58.873	C5	C1	H6	117.447
C5	C1	H7	117.447	C5	C3	H8	117.447
C5	C3	H9	117.447	C5	C4	H10	117.447
C5	C4	H11	117.447	H6	C1	H7	114.844
H8	C3	H9	114.844	H10	C4	H11	114.844

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: wB97X-D/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.304
2	C	0.035
3	C	-0.304
4	C	-0.304
5	C	0.035
6	H	0.140
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.140

<r²>	82.479
(<r²>)^1/2	9.082

All results from a given calculation for C5H6 (Propellane)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)